(2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid

C27H42N4O8 — CID 151418195

About (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid

(2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid (PubChem CID 151418195) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
• PubChem CID: 151418195
• Molecular Formula: C27H42N4O8
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.30
• IUPAC Name: (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
• SMILES: CC(CNC(=O)OC(C)(C)C)OC(=O)ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O
• InChI: InChI=1S/C27H42N4O8/c1-17(16-29-25(35)38-27(2,3)4)37-26(36)39-31(22(11-13-32)24(33)34)21-14-18(15-21)7-9-20-10-8-19-6-5-12-28-23(19)30-20/h8,10,17-18,21-22,32H,5-7,9,11-16H2,1-4H3,(H,28,30)(H,29,35)(H,33,34)/t17?,18?,21?,22-/m0/s1
• InChIKey: OZYXTMGJUNOKPD-RJSBPICXSA-N
• XLogP: 3.27
• TPSA: 159.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The IUPAC name of (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid (CID 151418195) is (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid is CC(CNC(=O)OC(C)(C)C)OC(=O)ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O.

What is the InChIKey of (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

The InChIKey is OZYXTMGJUNOKPD-RJSBPICXSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-17(16-29-25(35)38-27(2,3)4)37-26(36)39-31(22(11-13-32)24(33)34)21-14-18(15-21)7-9-20-10-8-19-6-5-12-28-23(19)30-20/h8,10,17-18,21-22,32H,5-7,9,11-16H2,1-4H3,(H,28,30)(H,29,35)(H,33,34)/t17?,18?,21?,22-/m0/s1.

What are the key properties of (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid?

(2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid has a molecular weight of 550.65 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid is sourced from PubChem (CID 151418195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).